LAMMPS (18 Feb 2013)
# 2-d LJ flow simulation

dimension	2
boundary	p s p

atom_style	atomic
neighbor	0.3 bin
neigh_modify	delay 5

# create geometry

lattice		hex 0.7
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
region		box block 0 20 0 10 -0.25 0.25
create_box	3 box
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
  2 by 2 by 1 MPI processor grid
create_atoms	1 box
Created 420 atoms

mass		1 1.0
mass		2 1.0
mass		3 1.0

# LJ potentials

pair_style	lj/cut 1.12246
pair_coeff	* * 1.0 1.0 1.12246

# define groups

region	     1 block INF INF INF 1.25 INF INF
group	     lower region 1
60 atoms in group lower
region	     2 block INF INF 8.75 INF INF INF
group	     upper region 2
60 atoms in group upper
group	     boundary union lower upper
120 atoms in group boundary
group	     flow subtract all boundary
300 atoms in group flow

set	     group lower type 2
  60 settings made for type
set	     group upper type 3
  60 settings made for type

# initial velocities

compute	     mobile flow temp
velocity     flow create 1.0 482748 temp mobile
fix	     1 all nve
fix	     2 flow temp/rescale 200 1.0 1.0 0.02 1.0
fix_modify   2 temp mobile

# Couette flow

#velocity     lower set 0.0 0.0 0.0
#velocity     upper set 3.0 0.0 0.0
#fix	     3 boundary setforce 0.0 0.0 0.0
#fix	     4 all enforce2d

# Poiseuille flow

velocity     boundary set 0.0 0.0 0.0
fix	     3 lower setforce 0.0 0.0 0.0
fix	     4 upper setforce 0.0 NULL 0.0
fix	     5 upper aveforce 0.0 -1.0 0.0
fix	     6 flow addforce 0.5 0.0 0.0
fix	     7 all enforce2d

# Run

timestep	0.003
thermo		500
thermo_modify	temp mobile
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)

#dump		1 all atom 500 dump.flow

#dump		1 all image 100 image.*.jpg type type #		zoom 1.6 adiam 1.5
#dump_modify	1 pad 5

run		10000
Memory usage per processor = 2.06627 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0            1            0            0   0.71190476   0.52314537    571.54286 
     500    1.0758737  -0.36090417            0   0.40501541    2.7822308     575.0659 
    1000            1  -0.35701441            0   0.35489035    2.0575313    585.71407 
    1500    1.2368663  -0.37709732            0   0.50343367    1.4865879      587.193 
    2000            1  -0.39362939            0   0.31827537       1.4236     578.9418 
    2500    1.2272957    -0.423819            0   0.44989866     1.454461    570.15856 
    3000            1  -0.49143403            0   0.22047073    1.5345951    554.98633 
    3500    1.2444908  -0.59761803            0   0.28834092     1.875379    537.01606 
    4000            1  -0.70133161            0  0.010573147    2.1395416    521.46845 
    4500    1.2212352  -0.74763375            0    0.1217694    2.7598268    507.63512 
    5000            1   -0.7889135            0 -0.077008742    2.9809426    501.21601 
    5500    1.1965673  -0.78262115            0  0.069220825    2.8192028     505.3984 
    6000            1  -0.71434201            0 -0.0024372499     2.346053    512.05291 
    6500     1.203859  -0.67621716            0   0.18081576    2.1621043      518.624 
    7000            1  -0.66493592            0  0.046968842    1.8459166    519.01312 
    7500    1.2065975  -0.69903932            0   0.15994317    2.0439995    515.42888 
    8000            1  -0.71320172            0 -0.0012969589    2.1303566    511.98833 
    8500    1.2146567  -0.72062191            0     0.144098    2.4268382    504.80659 
    9000            1  -0.74806158            0 -0.036156822    2.5758196    502.43487 
    9500    1.1970932  -0.73220717            0    0.1200092     2.585169    504.06803 
   10000            1  -0.71105178            0 0.00085297794    2.3528576    507.92052 
Loop time of 0.230103 on 4 procs for 10000 steps with 420 atoms

Pair  time (%) = 0.0363874 (15.8136)
Neigh time (%) = 0.00789845 (3.43258)
Comm  time (%) = 0.0856229 (37.2107)
Outpt time (%) = 0.000398636 (0.173243)
Other time (%) = 0.0997953 (43.3699)

Nlocal:    105 ave 107 max 103 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost:    42.75 ave 46 max 37 min
Histogram: 1 0 0 0 0 0 0 2 0 1
Neighs:    276.5 ave 295 max 257 min
Histogram: 1 0 1 0 0 0 0 0 1 1

Total # of neighbors = 1106
Ave neighs/atom = 2.63333
Neighbor list builds = 564
Dangerous builds = 0
